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Re: About the conical intersection optimization

Thomas
thomaspijper@hotmail.com

Dear Panwang,

Firefly is indeed capable of locating conical intersections. See the following link for some input file examples:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6966-842+00.htm

Documentation on this functionality is not (yet) available, but feel free to leave a message if you have any questions.


Kind regards,
Thom




On Fri Apr 20 '12 4:11pm, Panwang Zhou wrote
--------------------------------------------
>Dear all:
>
>Can the Firefly be used to locate conical intersection point on the intersection seam of two potential energy surfaces? Thanks.

>Best Regards,
>
>
>==============================================
>Panwang Zhou  
>State Key Laboratory of Molecular Reaction Dynamics
>Dalian Institute of Chemical Physics
>Chinese Academy of Sciences.
>Tel: 0411-84379195 Fax: 0411-84675584
>===============================================
>

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